[4-(trifluoromethyl)phenyl]-[4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylphenyl]methanone

C19H17F3O5S — CID 70138434

IUPAC[4-(trifluoromethyl)phenyl]-[4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylphenyl]methanone
SMILESO=C(c1ccc(S[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F3O5S/c20-19(21,22)12-5-1-10(2-6-12)15(24)11-3-7-13(8-4-11)28-18-17(26)16(25)14(23)9-27-18/h1-8,14,16-18,23,25-26H,9H2/t14-,16+,17-,18-/m1/s1
InChIKeyZEPPNQZAQYKOJY-BZZMCLGOSA-N
MW414.40 g/mol
LogP2.47
Rot. Bonds4

About [4-(trifluoromethyl)phenyl]-[4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylphenyl]methanone

[4-(trifluoromethyl)phenyl]-[4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylphenyl]methanone (PubChem CID 70138434) has the molecular formula C19H17F3O5S and a molecular weight of 414.40 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]-[4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylphenyl]methanone.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]-[4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylphenyl]methanone
PubChem CID70138434
Molecular FormulaC19H17F3O5S
Molecular Weight414.40 g/mol
Exact Mass414.07
IUPAC Name[4-(trifluoromethyl)phenyl]-[4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylphenyl]methanone
SMILESO=C(c1ccc(S[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F3O5S/c20-19(21,22)12-5-1-10(2-6-12)15(24)11-3-7-13(8-4-11)28-18-17(26)16(25)14(23)9-27-18/h1-8,14,16-18,23,25-26H,9H2/t14-,16+,17-,18-/m1/s1
InChIKeyZEPPNQZAQYKOJY-BZZMCLGOSA-N
XLogP2.47
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [4-(trifluoromethyl)phenyl]-[4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylphenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]-[4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylphenyl]methanone?
The IUPAC name of [4-(trifluoromethyl)phenyl]-[4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylphenyl]methanone (CID 70138434) is [4-(trifluoromethyl)phenyl]-[4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylphenyl]methanone.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]-[4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylphenyl]methanone?
The canonical SMILES for [4-(trifluoromethyl)phenyl]-[4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylphenyl]methanone is O=C(c1ccc(S[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]-[4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylphenyl]methanone?
The InChIKey is ZEPPNQZAQYKOJY-BZZMCLGOSA-N. The full InChI is InChI=1S/C19H17F3O5S/c20-19(21,22)12-5-1-10(2-6-12)15(24)11-3-7-13(8-4-11)28-18-17(26)16(25)14(23)9-27-18/h1-8,14,16-18,23,25-26H,9H2/t14-,16+,17-,18-/m1/s1.
What are the key properties of [4-(trifluoromethyl)phenyl]-[4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylphenyl]methanone?
[4-(trifluoromethyl)phenyl]-[4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylphenyl]methanone has a molecular weight of 414.40 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]-[4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylphenyl]methanone is sourced from PubChem (CID 70138434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).